4-[(5-chloropyridin-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 12759
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(cnc(cc1)NC(=O)CCCC(=O)O)Cl
• Canonical SMILES: O=C(Nc1ccc(cn1)Cl)CCCC(=O)O
• InChI: InChI=1S/C10H11ClN2O3/c11-7-4-5-8(12-6-7)13-9(14)2-1-3-10(15)16/h4-6H,1-3H2,(H,15,16)(H,12,13,14)
• InChIKey: QOIFZZMLDLYEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloropyridin-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(5-chloropyridin-2-yl)carbamoyl]butanoic acid
• Synonyms: 4-(5-Chloro-pyridin-2-ylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 4121-54-4
• MDL Number: MFCD00742050
• PubChem SID: 160976066
• PubChem CID: 839487

CALCULATED PROPERTIES

• Acid pKa: 3.670382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40708268
• LogD (pH = 7.4): -1.8716277
• Log P: 1.2969332
• Molar Refractivity: 59.3767 cm^3
• Polarizability: 22.3621 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false